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CAS 96568-35-3 1-Benzyl-3-(methylamino)pyrrolidine molecular structure lightbox
CAS RN: 96568-35-3

1-Benzyl-3-(methylamino)pyrrolidine

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7 package records4 with current stock2 grade groups
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  • Product code: ICTB1558
  • Purity/Analytical Methods: >96.0%(GC)
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96568-35-3 / 1-benzyl-N-methylpyrrolidin-3-amine

Standard CAS: 96568-35-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
96568-35-3
Multi CAS
No
Molecular Formula
C12H18N2
Molecular Weight
190.280000
Exact Mass
190.146999
InChI
InChI=1S/C12H18N2/c1-13-12-7-8-14(10-12)9-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3
InChIKey
UEAYAIWNQQWSBK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
59.18
TPSA
15.27

LogP / Solubility

WLOGP
1.48
MLOGP
1.3
XLogP3
1.5
Consensus LogP
1.43
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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